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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CH2C(CH3)CH3 (1-Propene, 2-methyl-)

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A1 3109 120 A1 2989  
2 A1 3029 88 A1 2941  
3 A1 2943 32 A1 2911  
4 A1 1673 12 A1 1661  
5 A1 1499 29 A1 1470  
6 A1 1415 -1 A1 1416  
7 A1 1392 26 A1 1366  
8 A1 1039 -25 A1 1064  
9 A1 762 -39 A1 801  
10 A1 336 -47 A1 383  
11 A2 3075 105 A2 2970  
12 A2 1488 29 A2 1459  
13 A2 992 -84 A2 1076  
14 A2 685   A2   assignment questionable (listed as 981)
15 A2 128 -65 A2 193  
16 B1 3075 130 B1 2945  
17 B1 1494 50 B1 1444  
18 B1 1068 -11 B1 1079  
19 B1 873 -17 B1 890  
20 B1 391 -38 B1 429  
21 B1 152 -44 B1 196  
22 B2 3163 77 B2 3086  
23 B2 3107 127 B2 2980  
24 B2 2942 49 B2 2893  
25 B2 1498 40 B2 1458  
26 B2 1397 16 B2 1381  
27 B2 1248 -34 B2 1282  
28 B2 941 -102 B2 1043  
29 B2 930 -44 B2 974  
30 B2 392 -38 B2 430  
The calculated vibrational frequencies were scaled by 0.8924

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.